2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde

C11H12O3 — CID 83830021

IUPAC2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde
SMILESO=CC(c1ccc(O)c(O)c1)C1CC1
InChIInChI=1S/C11H12O3/c12-6-9(7-1-2-7)8-3-4-10(13)11(14)5-8/h3-7,9,13-14H,1-2H2
InChIKeyHITPDLWVERYCLL-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.79
Rot. Bonds3

About 2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde

2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde (PubChem CID 83830021) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde
PubChem CID83830021
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde
SMILESO=CC(c1ccc(O)c(O)c1)C1CC1
InChIInChI=1S/C11H12O3/c12-6-9(7-1-2-7)8-3-4-10(13)11(14)5-8/h3-7,9,13-14H,1-2H2
InChIKeyHITPDLWVERYCLL-UHFFFAOYSA-N
XLogP1.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde?
The IUPAC name of 2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde (CID 83830021) is 2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde.
What is the SMILES notation for 2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde?
The canonical SMILES for 2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde is O=CC(c1ccc(O)c(O)c1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde?
The InChIKey is HITPDLWVERYCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c12-6-9(7-1-2-7)8-3-4-10(13)11(14)5-8/h3-7,9,13-14H,1-2H2.
What are the key properties of 2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde?
2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde has a molecular weight of 192.21 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(3,4-dihydroxyphenyl)acetaldehyde is sourced from PubChem (CID 83830021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).